4-chloro-1-methyl-3-{3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}-1H-pyrazole

• ChemBase编号: 571438
• 分子式: C10H11ClN6S
• 平均质量: 282.75254
• 单一同位素质量: 282.04544306
• SMILES: n12c(sc(n1)c1c(cn(n1)C)Cl)nnc2CCC
• Canonical SMILES: CCCc1nnc2n1nc(s2)c1nn(cc1Cl)C
• InChI: InChI=1S/C10H11ClN6S/c1-3-4-7-12-13-10-17(7)15-9(18-10)8-6(11)5-16(2)14-8/h5H,3-4H2,1-2H3
• InChIKey: FMIIZAJLEJEXPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-1-methyl-3-{3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}-1H-pyrazole
• IUPAC传统名: 4-chloro-1-methyl-3-{3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}pyrazole
• 别名: 6-(4-chloro-1-methyl-1H-pyrazol-3-yl)-3-propyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.532937
• LogD (pH = 7.4): 2.5329401
• Log P: 2.5329401
• 摩尔折射率: 113.9317 cm^3
• 极化性: 26.568514 Å^3
• 极化表面积: 60.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.8
• LOG S: -2.8
• 极化表面积: 60.9 Å^2
• 可自由旋转的化学键: 3